2-(4-Bromo-3-indolyl)acetonitrile - CAS 89245-35-2

Catalog:	BB039386
Product Name:	2-(4-Bromo-3-indolyl)acetonitrile
CAS:	89245-35-2
Synonyms:	2-(4-bromo-1H-indol-3-yl)acetonitrile; 2-(4-bromo-1H-indol-3-yl)acetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(4-bromo-1H-indol-3-yl)acetonitrile
Description:	2-(4-Bromo-3-indolyl)acetonitrile (CAS# 89245-35-2) is a useful research chemical.
Molecular Weight:	235.08
Molecular Formula:	C10H7BrN2
Canonical SMILES:	C1=CC2=C(C(=C1)Br)C(=CN2)CC#N
InChI:	InChI=1S/C10H7BrN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
InChI Key:	CGFUOBNYUICDPH-UHFFFAOYSA-N
Boiling Point:	427.5 °C at 760 mmHg
Density:	1.629 g/cm³
LogP:	2.99648

Publication Number	Title	Priority Date
AU-2006216170-A1	Indole compound and use thereof	20050225
AU-2006216170-B2	Indole compound and use thereof	20050225
CA-2599348-A1	Indole compound and use thereof	20050225
CA-2599348-C	Indole compound and use thereof	20050225
CN-101128424-A	Indole compound and use thereof	20050225

PMID	Publication Date	Title	Journal
22347062	20120201	2-(4-Bromo-1H-indol-3-yl)acetonitrile	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Indoles

[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile
[119910-45-1]
2-bromo-1H-indole-3-carbaldehyde
[1375064-65-5]
Ethyl 3-Bromo-5-chloroindole-1-carboxylate
[1375064-48-4]
Ethyl 3-Bromo-5-fluoroindole-1-carboxylate
[20538-12-9]
Ethyl 7-methoxy-1H-indole-2-carboxylate
[879-37-8]
Indole-3-acetamide

Complexity:	232
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.97926
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	233.97926
Rotatable Bond Count:	1
Topological Polar Surface Area:	39.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4